[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C15H13N3O4S — CID 2517007

IUPAC[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=C(N)[C@H](C#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H13N3O4S/c1-8(17)10(5-16)12(19)6-22-15(21)9-2-3-13-11(4-9)18-14(20)7-23-13/h2-4,10H,1,6-7,17H2,(H,18,20)/t10-/m0/s1
InChIKeyKHBZQGKZVISOQB-JTQLQIEISA-N
MW331.35 g/mol
LogP1.07
Rot. Bonds5

About [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 2517007) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID2517007
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESC=C(N)[C@H](C#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C15H13N3O4S/c1-8(17)10(5-16)12(19)6-22-15(21)9-2-3-13-11(4-9)18-14(20)7-23-13/h2-4,10H,1,6-7,17H2,(H,18,20)/t10-/m0/s1
InChIKeyKHBZQGKZVISOQB-JTQLQIEISA-N
XLogP1.07
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 2517007) is [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is C=C(N)[C@H](C#N)C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is KHBZQGKZVISOQB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-8(17)10(5-16)12(19)6-22-15(21)9-2-3-13-11(4-9)18-14(20)7-23-13/h2-4,10H,1,6-7,17H2,(H,18,20)/t10-/m0/s1.
What are the key properties of [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-amino-3-cyano-2-oxopent-4-enyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 2517007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).